Accurate Calculation for Liquid–Liquid Equilibria of Typical Solvent Systems Used in CCC

Abstract The properties of solvent systems in CCC can be estimated using calculations. In this work, liquid–liquid equilibrium (LLE) data of several typical solvent systems used in CCC are correlated and predicted using a molecular thermodynamic model called the Non‐Random Theory of Liquids, NRTL. The parameters in this model are regressed only with the special system considered. The selected solvent systems are widely used in CCC: chloroform–methanol–water; chloroform–ethanol–water; hexane–methanol–water; ethyl acetate–methanol–water; hexane–ethyl acetate–methanol–water; hexane–ethanol–water; ethyl acetate–ethanol–water; butanol–acetic acid–water. Detailed comparison with experimental data shows that LLE of these systems can be predicted with greatly improved accuracy. Together with these results, volume ratio, density, viscosity, dielectric constant, and interfacial tension can be predicted with improved accuracy.